(4S)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Basic information
- CAS
64036-07-3- Standard SMILES
COc1cc2c(cc1OC)[C@H](C(=O)O)C(c1ccc3c(c1)OCO3)N(C)C2=O- InChIKey
YSIADTHTRFFQPJ-ZENAZSQFSA-N- Molecular formula
- C20H19NO7
- Average molar mass
- 385.4 g/mol
- Monoisotopic mass
- 385.11615195
Names & identifiers
- Preferred name
- (4S)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
- IUPAC
- (4S)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Names & synonyms
MLS00317113464036-07-3NSC354972DTXSID80320096NSC-354972(4S)-3-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
Database identifiers
- CAS
64036-07-3- PubChem CID
- 337326
- DTXSID
DTXSID80320096
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 613
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Compound notes
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